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首页> 外文期刊>Applied Magnetic Resonance >Electron paramagnetic resonance: Nonlinear least-squares fitting of the Hamiltonian parameters from powder spectra with the Levenberg-Marquardt algorithm
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Electron paramagnetic resonance: Nonlinear least-squares fitting of the Hamiltonian parameters from powder spectra with the Levenberg-Marquardt algorithm

机译：电子顺磁共振：粉末光谱的哈密顿参数的非线性最小二乘拟合，采用Levenberg-Marquardt算法

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摘要

In many instances, the deduction of spectroscopic parameters from electron paramagnetic resonance spectra depends on spectrum simulation and parameter optimization. We have developed two software packages based on the approximate formulae of Iwasaki for the calculation of line positions and on the Levenberg-Marquardt algorithm for nonlinear least-squares optimization. Our software applies to systems having an anisotropic g-tensor and an arbitrary number of hyperfine interactions with nuclei. They are written in the FORTRAN 77 programming language. At present, neither the nuclear quadrupolar interaction nor the nuclear Zeeman interaction terms are handled. The programs CRISAJU and EPRPOWDERFIT apply to the cases of single crystals and powders, respectively. For use in the latter, thanks to the software ODYSSEE which implements automatic differentiation of algorithms,,in ancillary subroutine, which contributes to the performance of the optimization, was created automatically.
机译：在许多情况下，从电子顺磁共振光谱中得出光谱参数的推论取决于光谱模拟和参数优化。我们根据岩崎的近似公式开发了两个软件包，用于线位置的计算，并基于Levenberg-Marquardt算法进行了非线性最小二乘法的优化。我们的软件适用于具有各向异性g张量和任意数量的与核的超精细相互作用的系统。它们以FORTRAN 77编程语言编写。目前，没有处理核四极相互作用和核塞曼相互作用项。 CRISAJU和EPRPOWDERFIT程序分别适用于单晶和粉末情况。为了在后者中使用，通过自动执行算法微分的ODYSSEE软件，在辅助子例程中自动创建了有助于优化性能的子例程。

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